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MMsINC code: MMs01249885

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(CC)c1cc(ccc1OCC)\C=C(/NC(=O)c1ccccc1C)\C(O)=O

InChI:

InChI=1/C21H23NO5/c1-4-26-18-11-10-15(13-19(18)27-5-2)12-17(21(24)25)22-20(23)16-9-7-6-8-14(16)3/h6-13H,4-5H2,1-3H3,(H,22,23)(H,24,25)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.099 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -5.09522	SlogP: 3.64792	Reactive groups: 0

Topological Properties
Globularity: 0.0537276	Sterimol/B1: 2.39887	Sterimol/B2: 2.89171	Sterimol/B3: 4.26163
Sterimol/B4: 11.7903	Sterimol/L: 16.0812

Surface and Volume Properties
Accessible surface: 655.644	Positive charged surface: 426.298	Negative charged surface: 229.346	Volume: 358.625
Hydrophobic surface: 488.107	Hydrophilic surface: 167.537

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01249886
ENAMINE-ZINC02323038